3- (2-Methylphenyl) -2-propynal

CAT: 0127-OR1092644-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1092644-01Size:250 mg

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CAS Number

521305-63-5

MDL Number

MFCD22023468

Purity

95%

Smiles

C (#CC=O) c1c (C) cccc1

Chemical Information

3-(2-Methylphenyl)-2-propynal

CAS Number	521305-63-5
PubChem CID	82362871
IUPAC Name	3-(2-methylphenyl)prop-2-ynal
Molecular Formula	C10H8O
Molecular Weight	144.17
XLogP	2.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	193

SMILES

CC1=CC=CC=C1C#CC=O

InChI

InChI=1S/C10H8O/c1-9-5-2-3-6-10(9)7-4-8-11/h2-3,5-6,8H,1H3

InChIKey

KMVFFSKXAFSDTF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 521305-63-5

CID: 82362871

Formula: C10H8O

MW: 144.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.17
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	144.057514874
Monoisotopic Mass	144.057514874
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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OR1093397-01	3- (4-Chlorophenyl) -2-propynal
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OR1083922-01	3- (4-Ethoxyphenyl) -2-propynal
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